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Jean-Noël Grad edited this page Apr 10, 2026 · 8 revisions

These are the draft release notes for ESPResSo 5.0.1 (milestone).

ESPResSo 5.0.1

This release provides a number of corrections for the ESPResSo 5.0 line. We recommend that this release be used for all production simulations. The interface has not been changed between ESPResSo 5.0.0 and 5.0.1. However, some bugs were discovered which can affect simulation results. Please find the list of changes below. The numbers in brackets refer to ticket numbers on https://github.com/espressomd/espresso

Bug fixes

  • The Lees-Edwards shear velocity is now properly handled in the simulation engine (#5282). A sign error was introduced in 5.0.0.
  • Dihedral bonds checkpointing was fixed (#5279). A regression introduced in 5.0.0 prevented the checkpointing mechanism from reloading dihedral bonds.
  • Missing feature guards in the short-range loop that prevented compiling ESPResSo were added (#5274). Only affected the compilation of ESPResSo when configured with -D ESPRESSO_BUILD_WITH_SHARED_MEMORY_PARALLELISM=ON and with a custom myconfig.hpp file that contained a small number of features.
  • Configuring ESPResSo with -D ESPRESSO_BUILD_WITH_SHARED_MEMORY_PARALLELISM=ON no longer enables hardware-specific optimizations as a side-effect (#5286).
  • Floating-point exceptions (FPE) instrumentation is now temporarily disabled when calling third-party libraries known to raise FPE flags (#5286). In addition, user-requested hardware-specific optimization flags that introduce FPE as a side-effect of speculative execution are automatically disabled when FPE instrumentation is enabled.

Improved functionality

  • The Lees-Edwards boundary conditions restriction was lifted from the cluster analysis function (#4965).
  • The ELC error formula now follows the original paper and allows for ELC and ELCIC to tune to slightly larger summation limits (#5280).

Improved documentation

  • A finite-size effect was removed from the GCMC tutorial (#5288).
  • The bibliography of the GCMC, Widom insertion, and TIP4P tutorials was improved (#5288).

Under the hood changes

  • A few harmless compiler diagnostics are now silenced at build time (#5274, #5286).

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